Cooperative effects in static polarizabilities and second hyperpolarizabilities of hydrogen-bonded 4-pyridones

Ryohei Kishi, Shin ya Umezaki, Hitoshi Fukui, Takuya Minami, Kazuki Kubota, Hideaki Takahashi, Masayoshi Nakano

研究成果: Article査読

15 被引用数 (Scopus)

抄録

We investigate the intermolecular interaction effects on the static polarizabilities (α) and second hyperpolarizabilities (γ) of hydrogen (H)-bonded 4-pyridones, which have been recently found to produce extraordinarily strong H-bonds. The longitudinal α and γ are calculated by the finite-field approach at the HF, MP2 and DFT levels of theory. The increase ratio of γ per monomer for the increase of the number of monomers is found to be significantly enhanced compared to that of α per monomer. This feature suggests the presence of strong cooperative effects on γ originating in the covalent interaction between polarizable π-systems through H-bonds in the virtual excitation processes.

本文言語English
ページ(範囲)91-96
ページ数6
ジャーナルChemical Physics Letters
454
1-3
DOI
出版ステータスPublished - 2008 3月 10
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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